70726
  -OEChem-04252401143D

 15 15  0     0  0  0  0  0  0999 V2000
   -2.3050   -1.0404    0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -1.0407    0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.0087    0.0624 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    1.7255    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    1.0883   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    1.0881   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2516   -0.4060   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515   -0.4061   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    2.8031    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.5877    1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944    1.2754   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348    1.5149    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    1.5145    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    1.2753   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -2.0168    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70726

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
15 0.37
2 -0.57
3 -0.49
5 0.06
6 0.06
7 0.57
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 donor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0001144600000001

> <PUBCHEM_MMFF94_ENERGY>
9.1035

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18050291362386083540
18185500 45 18263082106772641274
21040471 1 16969704975302922821
23552423 10 18260271819682368046
29004967 10 18191308380055687313

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
2.5
1.68
0.62
0
0.46
0
-0.99
0.06
0
-0.09
0
0.08
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
295.77

> <PUBCHEM_SHAPE_VOLUME>
86.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$